CID 676946

Ethyl coumarate

Structural Information

Molecular Formula
C11H12O3
SMILES
CCOC(=O)/C=C/C1=CC=C(C=C1)O
InChI
InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+
InChIKey
ZOQCEVXVQCPESC-VMPITWQZSA-N
Compound name
ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

347
Patents

192.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 140.7
[M+Na]+ 215.067858 148.2
[M-H]- 191.071364 143.1
[M+NH4]+ 210.112463 159.7
[M+K]+ 231.041798 145.8
[M+H-H2O]+ 175.075900 135.1
[M+HCOO]- 237.076841 163.3
[M+CH3COO]- 251.092491 179.7
[M+Na-2H]- 213.053306 145.5
[M]+ 192.07809142 142.0
[M]- 192.07918858 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe